2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C16H18N2O2S — CID 2878325

IUPAC2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCCC2)SC1=Cc1cccc(O)c1
InChIInChI=1S/C16H18N2O2S/c19-13-7-5-6-12(10-13)11-14-15(20)17-16(21-14)18-8-3-1-2-4-9-18/h5-7,10-11,19H,1-4,8-9H2
InChIKeyUYABNJFPDIFPKF-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.24
Rot. Bonds1

About 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2878325) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2878325
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCCC2)SC1=Cc1cccc(O)c1
InChIInChI=1S/C16H18N2O2S/c19-13-7-5-6-12(10-13)11-14-15(20)17-16(21-14)18-8-3-1-2-4-9-18/h5-7,10-11,19H,1-4,8-9H2
InChIKeyUYABNJFPDIFPKF-UHFFFAOYSA-N
XLogP3.24
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 873483
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060
(5E)-2-(azepan-1-yl)-5-[(3-bromophenyl)methylidene]-1,3-thiazol-4-one
CID 1251386
5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4554214
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 2884017
(5Z)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 92860171
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 917009
(5E)-5-(pyridin-4-ylmethylidene)-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045298
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 2878325) is 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCCCCC2)SC1=Cc1cccc(O)c1.
What is the InChIKey of 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is UYABNJFPDIFPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-13-7-5-6-12(10-13)11-14-15(20)17-16(21-14)18-8-3-1-2-4-9-18/h5-7,10-11,19H,1-4,8-9H2.
What are the key properties of 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 302.40 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2878325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).